[pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

backend/dp_backend.py

@@ -1,7 +1,11 @@
 """A PEP-517 backend to find TensorFlow."""
-from typing import List
+from typing import (
+    List,
+)
 
-from find_tensorflow import find_tensorflow
+from find_tensorflow import (
+    find_tensorflow,
+)
 
 # TODO: switch to scikit_build_core after it is available
 from setuptools import build_meta as _orig

backend/find_tensorflow.py

@@ -1,15 +1,27 @@
 import os
 import site
-from importlib.machinery import FileFinder
-from importlib.util import find_spec
-from pathlib import Path
-from sysconfig import get_path
-from typing import List
-from typing import Optional
-from typing import Tuple
-from typing import Union
-
-from packaging.specifiers import SpecifierSet
+from importlib.machinery import (
+    FileFinder,
+)
+from importlib.util import (
+    find_spec,
+)
+from pathlib import (
+    Path,
+)
+from sysconfig import (
+    get_path,
+)
+from typing import (
+    List,
+    Optional,
+    Tuple,
+    Union,
+)
+
+from packaging.specifiers import (
+    SpecifierSet,
+)
 
 
 def find_tensorflow() -> Tuple[Optional[str], List[str]]:

data/json/json2yaml.py

@@ -2,8 +2,12 @@
 
 import argparse
 import json
-from pathlib import Path
-from warnings import warn
+from pathlib import (
+    Path,
+)
+from warnings import (
+    warn,
+)
 
 import yaml
 

deepmd/__init__.py

@@ -1,29 +1,41 @@
 """Root of the deepmd package, exposes all public classes and submodules."""
 
 try:
-    from importlib import metadata
+    from importlib import (
+        metadata,
+    )
 except ImportError:  # for Python<3.8
     import importlib_metadata as metadata
 
 import deepmd.utils.network as network
 
-from . import cluster
-from . import descriptor
-from . import fit
-from . import loss
-from . import nvnmd
-from . import utils
-from .env import set_mkl
-from .infer import DeepEval
-from .infer import DeepPotential
-from .infer.data_modifier import DipoleChargeModifier
+from . import (
+    cluster,
+    descriptor,
+    fit,
+    loss,
+    nvnmd,
+    utils,
+)
+from .env import (
+    set_mkl,
+)
+from .infer import (
+    DeepEval,
+    DeepPotential,
+)
+from .infer.data_modifier import (
+    DipoleChargeModifier,
+)
 
 set_mkl()
 
 try:
     from ._version import version as __version__
 except ImportError:
-    from .__about__ import __version__
+    from .__about__ import (
+        __version__,
+    )
 
 # load third-party plugins
 try:

deepmd/__main__.py

@@ -1,6 +1,8 @@
 """Package dp entry point."""
 
-from .entrypoints.main import main
+from .entrypoints.main import (
+    main,
+)
 
 if __name__ == "__main__":
     main()

deepmd/calculator.py

@@ -1,20 +1,30 @@
 """ASE calculator interface module."""
 
-from pathlib import Path
-from typing import TYPE_CHECKING
-from typing import Dict
-from typing import List
-from typing import Optional
-from typing import Union
-
-from ase.calculators.calculator import Calculator
-from ase.calculators.calculator import PropertyNotImplementedError
-from ase.calculators.calculator import all_changes
-
-from deepmd import DeepPotential
+from pathlib import (
+    Path,
+)
+from typing import (
+    TYPE_CHECKING,
+    Dict,
+    List,
+    Optional,
+    Union,
+)
+
+from ase.calculators.calculator import (
+    Calculator,
+    PropertyNotImplementedError,
+    all_changes,
+)
+
+from deepmd import (
+    DeepPotential,
+)
 
 if TYPE_CHECKING:
-    from ase import Atoms
+    from ase import (
+        Atoms,
+    )
 
 __all__ = ["DP"]
 

deepmd/cluster/__init__.py

@@ -1,9 +1,11 @@
 """Module that reads node resources, auto detects if running local or on SLURM."""
 
 import os
-from typing import List
-from typing import Optional
-from typing import Tuple
+from typing import (
+    List,
+    Optional,
+    Tuple,
+)
 
 from .local import get_resource as get_local_res
 from .slurm import get_resource as get_slurm_res

deepmd/cluster/local.py

@@ -3,11 +3,15 @@
 import socket
 import subprocess as sp
 import sys
-from typing import List
-from typing import Optional
-from typing import Tuple
-
-from deepmd.env import tf
+from typing import (
+    List,
+    Optional,
+    Tuple,
+)
+
+from deepmd.env import (
+    tf,
+)
 
 __all__ = ["get_gpus", "get_resource"]
 

deepmd/cluster/slurm.py

@@ -6,13 +6,17 @@
 """
 
 import os
-from typing import List
-from typing import Optional
-from typing import Tuple
+from typing import (
+    List,
+    Optional,
+    Tuple,
+)
 
 import hostlist
 
-from deepmd.cluster import local
+from deepmd.cluster import (
+    local,
+)
 
 __all__ = ["get_resource"]
 

deepmd/common.py

@@ -26,7 +26,6 @@
 from deepmd.env import (
     GLOBAL_NP_FLOAT_PRECISION,
     GLOBAL_PD_FLOAT_PRECISION,
-    GLOBAL_TF_FLOAT_PRECISION,
     op_module,
     paddle,
     tf,

deepmd/descriptor/__init__.py

@@ -1,14 +1,34 @@
-from .descriptor import Descriptor
-from .hybrid import DescrptHybrid
-from .loc_frame import DescrptLocFrame
-from .se_a import DescrptSeA
-from .se_a_ebd import DescrptSeAEbd
-from .se_a_ef import DescrptSeAEf
-from .se_a_ef import DescrptSeAEfLower
-from .se_a_mask import DescrptSeAMask
-from .se_atten import DescrptSeAtten
-from .se_r import DescrptSeR
-from .se_t import DescrptSeT
+from .descriptor import (
+    Descriptor,
+)
+from .hybrid import (
+    DescrptHybrid,
+)
+from .loc_frame import (
+    DescrptLocFrame,
+)
+from .se_a import (
+    DescrptSeA,
+)
+from .se_a_ebd import (
+    DescrptSeAEbd,
+)
+from .se_a_ef import (
+    DescrptSeAEf,
+    DescrptSeAEfLower,
+)
+from .se_a_mask import (
+    DescrptSeAMask,
+)
+from .se_atten import (
+    DescrptSeAtten,
+)
+from .se_r import (
+    DescrptSeR,
+)
+from .se_t import (
+    DescrptSeT,
+)
 
 __all__ = [
     "Descriptor",

deepmd/descriptor/descriptor.py

@@ -1,17 +1,25 @@
-from abc import abstractmethod
-from typing import Any
-from typing import Callable
-from typing import Dict
-from typing import List
-from typing import Optional
-from typing import Tuple
+from abc import (
+    abstractmethod,
+)
+from typing import (
+    Any,
+    Callable,
+    Dict,
+    List,
+    Optional,
+    Tuple,
+)
 
 import numpy as np
 
-from deepmd.env import GLOBAL_TF_FLOAT_PRECISION
-from deepmd.env import tf
-from deepmd.utils import Plugin
-from deepmd.utils import PluginVariant
+from deepmd.env import (
+    GLOBAL_TF_FLOAT_PRECISION,
+    tf,
+)
+from deepmd.utils import (
+    Plugin,
+    PluginVariant,
+)
 
 
 class Descriptor(PluginVariant):

deepmd/descriptor/hybrid.py

@@ -1,20 +1,28 @@
-from typing import List
-from typing import Optional
-from typing import Tuple
+from typing import (
+    List,
+    Optional,
+    Tuple,
+)
 
 import numpy as np
 
-from deepmd.env import GLOBAL_TF_FLOAT_PRECISION
-from deepmd.env import tf
-from deepmd.utils.spin import Spin
+from deepmd.env import (
+    GLOBAL_TF_FLOAT_PRECISION,
+    tf,
+)
+from deepmd.utils.spin import (
+    Spin,
+)
 
 # from deepmd.descriptor import DescrptLocFrame
 # from deepmd.descriptor import DescrptSeA
 # from deepmd.descriptor import DescrptSeT
 # from deepmd.descriptor import DescrptSeAEbd
 # from deepmd.descriptor import DescrptSeAEf
 # from deepmd.descriptor import DescrptSeR
-from .descriptor import Descriptor
+from .descriptor import (
+    Descriptor,
+)
 
 
 @Descriptor.register("hybrid")

deepmd/descriptor/loc_frame.py

@@ -1,18 +1,28 @@
-from typing import List
-from typing import Optional
-from typing import Tuple
+from typing import (
+    List,
+    Optional,
+    Tuple,
+)
 
 import numpy as np
 
-from deepmd.env import GLOBAL_NP_FLOAT_PRECISION
-from deepmd.env import GLOBAL_TF_FLOAT_PRECISION
-from deepmd.env import default_tf_session_config
-from deepmd.env import op_module
-from deepmd.env import tf
-from deepmd.utils.graph import get_tensor_by_name_from_graph
-from deepmd.utils.sess import run_sess
+from deepmd.env import (
+    GLOBAL_NP_FLOAT_PRECISION,
+    GLOBAL_TF_FLOAT_PRECISION,
+    default_tf_session_config,
+    op_module,
+    tf,
+)
+from deepmd.utils.graph import (
+    get_tensor_by_name_from_graph,
+)
+from deepmd.utils.sess import (
+    run_sess,
+)
 
-from .descriptor import Descriptor
+from .descriptor import (
+    Descriptor,
+)
 
 
 @Descriptor.register("loc_frame")